p-hydroxyatorvastatin - Moligand™ , CAS No.214217-88-6

CAS: 214217-88-6 Cat. No.: P612825 分子式: C₃₃H₃₅FN₂O₆ 分子量: 574.6

GRADE & PURITY Moligand™

Synonyms

PD 142542 | Parahydroxyatorvastatin | 1H-PYRROLE-1-HEPTANOIC ACID, 2-(4-FLUOROPHENYL)-.BETA.,.DELTA.-DIHYDROXY-4-(((4-HYDROXYPHENYL)AMINO)CARBONYL)-5-(1-METHYLETHYL)-3-PHENYL-, (.BETA.R,.DELTA.R)- | CHEBI:189720 | 9Q2QX99L5W | BMS 241423-01 | Q27088372 |

Storage

Room temperature

Specifications

同義語

PD 142542 | Parahydroxyatorvastatin | 1H-PYRROLE-1-HEPTANOIC ACID, 2-(4-FLUOROPHENYL)-.BETA.,.DELTA.-DIHYDROXY-4-(((4-HYDROXYPHENYL)AMINO)CARBONYL)-5-(1-METHYLETHYL)-3-PHENYL-, (.BETA.R,.DELTA.R)- | CHEBI:189720 | 9Q2QX99L5W | BMS 241423-01 | Q27088372 |

仕様と純度

Moligand™

保管条件

Room temperature

等級

Moligand™

名前と識別子

• カノニカル・スマイル: CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=C(C=C4)O
• IUPAC Name: (3R,5R)-7-[2-(4-fluorophenyl)-4-[(4-hydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
• InChIKey: SOZOATLLFFVAPM-KAYWLYCHSA-N
• INCHI: 1S/C33H35FN2O6/c1-20(2)31-30(33(42)35-24-12-14-25(37)15-13-24)29(21-6-4-3-5-7-21)32(22-8-10-23(34)11-9-22)36(31)17-16-26(38)18-27(39)19-28(40)41/h3-15,20,26-27,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41)/t26-,27-/m1/s1
• 異性体SMILES: CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=C(C=C4)O
• 代替CAS番号: 214217-88-6
• MeSH用語: 4-hydroxy-atorvastatin;4-hydroxyatorvastatin
• 分子量: 574.6
• Reaxy-Rn: 14873250
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14873250&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Pyrroles
      • Subclass Substituted pyrroles
        • Level5 Phenylpyrroles
          • Level6 Diphenylpyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Phenylpyrroles
• Direct Parent: Diphenylpyrroles
• Alternative Parents: Aromatic anilides Medium-chain hydroxy acids and derivatives Medium-chain fatty acids Pyrrole carboxamides Beta hydroxy acids and derivatives Fluorobenzenes Halogenated fatty acids Heterocyclic fatty acids Hydroxy fatty acids 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Heteroaromatic compounds Vinylogous amides Secondary carboxylic acid amides Secondary alcohols Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,3-diphenylpyrrole - Aromatic anilide - Medium-chain hydroxy acid - Pyrrole-3-carboxamide - Pyrrole-3-carboxylic acid or derivatives - Medium-chain fatty acid - Hydroxy fatty acid - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Heterocyclic fatty acid - Halogenated fatty acid - Halobenzene - Fluorobenzene - Beta-hydroxy acid - Monocyclic benzene moiety - Benzenoid - Aryl halide - Fatty acid - Fatty acyl - Aryl fluoride - Hydroxy acid - Heteroaromatic compound - Vinylogous amide - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Azacycle - Alcohol - Organic nitrogen compound - Organohalogen compound - Organofluoride - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as diphenylpyrroles. These are aromatic heterocyclic compounds with a structure based on a pyrrole ring linked to exactly two phenyl groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

化学的性質と物理的性質

• 分子量: 574.600 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 12
• Exact Mass: 574.248 Da
• Monoisotopic Mass: 574.248 Da
• Topological Polar Surface Area: 132.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 853.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

よくある質問

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 214217-88-6, the molecular formula is C33H35FN2O6, and the molecular weight is 574.6 g/mol. InChIKey SOZOATLLFFVAPM-KAYWLYCHSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.